GENERAL INFO

Title: 000068087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -926.813718708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8680 -0.0005 -1.6914 3.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1091 -78.4417 -88.7123 -0.0011 -7.2326 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -926.813722569 Eh
Zero-point correction 0.254163 Eh
Thermal correction to Energy 0.268779 Eh
Thermal correction to Enthalpy 0.269723 Eh
Thermal correction to Gibbs Free Energy 0.212409 Eh
Sum of electronic and zero-point Energies -926.559560 Eh
Sum of electronic and thermal Energies -926.544944 Eh
Sum of electronic and thermal Enthalpies -926.544000 Eh
Sum of electronic and thermal Free Energies -926.601314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9489 -0.0003 1.5458 3.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9635 -78.4414 -87.8114 0.0000 -6.4116 -0.0001

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